DRD2/positive.csv

smiles,score
COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1,0.8546656231493858
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC1CC2,0.9800970349843574
CCCc1ccc2c(n1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21,0.9999936289874084
O=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCCCC2,0.8123122762256669
C1=C(c2ccccc2)CC(CN2CCN(c3ccccn3)CC2)CC1,0.9937303828868044
COc1cc(C(C)=O)ccc1OCCCCN1CCC(c2noc3ccccc23)CC1,0.9845297942861984
O=C(Cc1ccc(F)cc1F)NC1CCN(Cc2ccccc2)CC1,0.7724465630234232
N#CCCCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13,0.8099175106951537
Nc1ccc(C#CCCCN2CCC(Cc3ccccc3)CC2)cc1,0.9451451422363368
CCCN(CCC)C1CCc2ccc3c(CC(F)(F)F)c[nH]c3c2C1,0.9999982391856692
O=C1Nc2cccnc2N(C(=O)CN2CCCCC2CN2CCCC2)c2ccccc21,0.8139143580829901
COc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1,0.8774743153122349
CCCCN1CCC[C@H]1CNC(=O)c1cc(SC)cc2c1OCCN2C,0.987795778958689
CCC1=CC(Cl)=CC=C1CCN1CCC[C@H]1CCC1=C(OC)C=C(O)C=C1,0.9999999965442758
Oc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1,0.9376003131028968
Cn1cc(C2=CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21,0.9672315041613168
CCCN(CCC)[C@H]1CCc2cccc(-c3cccs3)c2C1,0.9999996450471842
CN1CCN(c2nc3ccccc3c3c2CCC2CCCCC32)CC1,0.8443886019755392
CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1,0.95908018864581
CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl,0.9452711680046728
COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1,0.9999991986349488
CCCN(CCC)C1CCc2cc(F)c3c(ccn3C)c2C1,0.999999907671577
CN(C)CCCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1,0.9824764737651605
O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21,0.999993794365136
COc1ccccc1N1CCN(Cc2ccc(-c3ccccc3)[nH]2)CC1,0.8827925873019982
O=C1N(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(Cl)cc34)CC2)CCN1c1ccccc1,0.958206065499742
COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccsc2)CC1,0.8879127551417806
CC(=O)c1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1,0.9680178615653264
Fc1ccc2c(c1)[C@H](CCN1CCN(c3cccc4c(Br)cccc34)CC1)CCC2,0.999999999566939
O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1C(CN1CCCC1)c1ccccc1,0.8109047908106602
C(#Cc1c2c(nc3ccccc13)CCCCCC2)CCN1CCCCC1,0.7595567337655276
CC(=O)Nc1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1,0.7889292847706105
Clc1cccc(OCCNCCCOc2ccccc2)c1,0.9943527303758244
COc1ccc(CCCCCNCCOc2cc(F)cc3c2OC(C)CC3)cc1,0.9904994946608416
COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1,0.929249307784466
CC1(C)CCCN(CCCC2CCCc3c(O)cccc32)C1,0.9902722953398044
Nc1cccc(C#CCCN2CCC(Cc3ccccc3)CC2)c1,0.9287044457553956
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C[C@@H]1C,0.9999821022812582
Cc1ccc2c(c1)C(=O)N(CCCCCN1CC=C(c3c[nH]c4ccc(F)cc34)CC1)C2=O,0.9929078128757703
Cc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1,0.9850063703469122
CC(=O)Nc1ccc(I)c2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2,0.7661722810850377
Clc1ccc(C[NH2+]CCCN2CCN(c3ncccn3)CC2)cc1,0.8753153515623945
Fc1ccc2c(c1)[C@H](CCN1CCN(c3cccc4ccc(F)cc34)CC1)CCC2,0.9999999991347516
O=C1NCN(c2ccccc2)C12CCN(C1Cc3ccccc3C1)CC2,0.9370265842651648
Fc1ccc([Si]2(c3ccccc3)CCC(N3CCN(c4ccccc4)CC3)C2)cc1,0.9812849311853344
CCCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2,0.9934761579043596
c1ccc(CCCCN2C3CCC2c2c(n(-c4ccccc4)c4ccccc24)C3)cc1,0.999997942067675
Clc1cccc(N2CCN(CCCCN3CC4CCCCN4C3)CC2)c1,0.8043154302728116
CCCN(CCC)[C@H]1CCc2cccc(C(=O)OC)c2C1,0.9999901696240272
O=C(NCCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1,0.9999919995148754
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21,0.9964297219813872
O=C1c2ccccc2CN1CCCCN1CCC(c2ccccc2)C1,0.9244306836023348
CCCN(CCC)[C@H]1C[C@@H]1c1ccccc1O,0.9946752434514468
CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1,0.7792842528724129
Cc1sc(N)nc1-c1ccc(CCN2CCN(c3cccc4ccccc34)CC2)cc1,0.9504687962549088
CC1=CCC2=C1C([C@@H]1CCCN(CCC3=CC=C(F)C=C3N)C1)=CC=C2,0.999999673340489
C[C@H]1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21,0.8604588094051985
c1ccc([Si]2(c3ccccc3)CCC(N3CCN(c4ncccn4)CC3)C2)cc1,0.7651051103454647
Cc1ccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4cccs4)CC3)CC2)cc1,0.9999877388946382
CN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O,0.941171090047352
COc1ccc2c(c1)C1CNC2Cc2ccc(Br)cc21,0.8484472015111978
CCCN(CCCCCCNCCOc1ccccc1OC)CCc1ccc(O)c(O)c1,0.9160428370891622
O=C1c2ccccc2CCCN1CCCCN1CCN(c2nsc3ccccc23)CC1,0.9999996018706684
C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nccc2c1,0.9375749105041078
NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2c[nH]c3cc(F)ccc23)C1,0.99999381497163
CCCN1[C@H](C)C[C@@H]2Cc3cccc(OC)c3C[C@@H]21,0.9344876403846896
O=C(NCCN1CCN(c2cccc3nc(O)oc23)CC1)c1ccc(F)cc1,0.9473784809060916
CN1CCN(CCN2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O,0.99999084772598
CCCCc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1,0.9957601159767588
ClCC1=CC=CC(N2CCN(CCCCC3=CNC4=C3C=CC(Cl)=C4)CC2)=C1,0.9999999999031018
O=C(Nc1ccc2[nH]cc(C3CCN(CCc4ccccc4)CC3)c2n1)c1ccc(F)cc1,0.8550693726269993
COc1ccc(CCCN2CCC(COC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cc1,0.8550284786035262
C=CCN1CCC2c3c(cccc3OC)CC[C@@H]21,0.9789468406900816
CCCN(CCC)[C@@H]1CCc2cccc(-c3ccco3)c2C1,0.9999996450471842
OC1(c2ccc(F)cc2)CCC(N2CCN(Cc3ccccc3)CC2)CC1,0.8134829340234185
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1,0.9522300751610104
CCOc1ccccc1-c1cc(Cl)cc2c1N1CCNCCC1C2,0.8489863697778129
O=C(/C=C/c1cccc(Cl)c1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1,0.9890449474212736
Nc1ccc(C#CCCN2CCC(Cc3ccc(Cl)cc3)CC2)cc1,0.9752097255436698
CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(Cl)cc4Cl)nc23)CC1,0.7773232696510763
CN(CCC1CCN(CC2COc3ccccc3O2)CC1)C(=O)Nc1ccccc1,0.9825838878599538
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2,0.9999997284364672
COC1=CC(F)=CC=C1CC1=CC=CC=C1CCCCN1CC=CCC1,0.9999999924331834
O=C1CC2(CCCCC2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1,0.7767553853750649
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,0.8706064077787223
O=C(NCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1cc2ccccc2o1,0.9999943114523936
COc1cccc2c1CCC(N(C)C)C2,0.9377780394252704
CCCN1C[C@@H](c2c[nH]c3cc(CCN)ccc23)C[C@@H]1Cc1co[nH]1,0.9999999583539918
CC1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1,0.7626725063740383
CNC1Cc2cc(Cl)c(O)cc2C(c2ccccc2)C1,0.9367486726324707
C#CCN1CCCC2Cc3c(cccc3OC)CC21,0.9550499745105764
CCCN(CCCCCNCCOc1ccccc1OC)[C@H]1CCc2c(ccc(O)c2O)C1,0.986218114873534
O=C1CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)S(=O)(=O)c2ccccc21,0.9174483781238542
Cc1ccc2c(c1)N1OC(CN(C)C)CC1c1ccccc1C2,0.9495895949889308
CCCN(CCc1ccsc1)C1CCc2c(O)cccc2C1,0.99999998499008
CCCN(CCC)[C@H]1CCn2cc(CO)cc2C1,0.9999817020300328
Clc1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)no3)CC2)cc1,0.9789405695125958
OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,0.9881340454598202
O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2[nH]1,0.9999894199076894
C[C@H]1CN(CCc2ccncc2)CC[C@@]1(C)c1cccc(O)c1,0.8666133128583325
Oc1ccc(C2CCNCC2)cc1O,0.7853260343598757
c1ccc2c(c1)CC2CCN1CCN(c2cccc3c2OCCCO3)CC1,0.9954345362729126
COc1c(C(=O)N[C@H]2CCN(C3CCCCC3)C2)cc(Br)c2ccccc12,0.933716895394316
C=CCN1CCC2c3cccc(O)c3CCC21,0.9684322187975548
c1ccc2c(c1)Cc1ccccc1N1OC(CN3CCCC3)CC21,0.9831691644896076
c1ccc2c(c1)CC[C@@H](N[C@@H]1CC[NH2+]C1)C2,0.7632363101218638
CCCN1CCC[C@@H](C2=CC([C@H]3CCC4=CC=C(Cl)C=C43)=CC=C2)C1,0.9999999955393712
CN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,0.9624783417419802
COc1ccccc1N1CCN(CCCOc2cccc3ccccc23)CC1,0.8138183173818229
CCc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1,0.7775553055351506
Cc1ccccc1CN(C)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1,0.8281147281111209
CN(CCCc1ccccc1)CCN(C)CCOC(c1ccc(F)cc1)c1ccc(F)cc1,0.8619901356558411
Oc1cc2c(c(-c3ccccc3)c1O)CCNCC2,0.8694189559576347
O=C1c2ccccc2CCCN1CCN1CCC(n2nnc3cc(F)ccc32)CC1,0.8753221932247591
OC1Cc2ccccc2CC1N1CCC(c2ccccc2)CC1,0.8557653064400359
COc1c(C(=O)N[C@H]2CCN(C3CCCCCC3)C2)cc(Br)c2ccccc12,0.8326921705249689
COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(C#N)cc34)CC2)cc1N1CCN(C)CC1,0.8492169268413198
c1ccc(CCc2c(-c3ccc(OCCCN4CCCCC4)cc3)cn3ccccc23)cc1,0.9879832921291352
O[C@@H]1c2cc(F)ccc2C[C@H]1N1CCN(c2cccc3c2OCCO3)CC1,0.871439668460002
COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c2c(C)nn3C)CC1,0.7978577844961857
O=c1cc(-c2ccc3c(c2)ncn3-c2ccccc2)ccn1CCCN1CCCCC1,0.7990923113346025
O[C@@H]1c2ccc(F)cc2C[C@H]1N1CCC(c2cc(F)cc3c2OCCC3)CC1,0.9999873044610376
COc1ccc2c(c1)CCC=C2CCCN1CCN(c2ccccc2OC)CC1,0.999998904309528
O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCCN3CCC(O)CC3)cc12,0.9999968058197763
O=C(Cc1ccc(F)cc1)N1CCCCC1CN1CCCC1,0.9841333235155756
Cc1ccc(N2CCN(CCC3c4ccccc4C(=O)N3C)CC2)cc1C,0.9418480577250395
O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(Cl)cc2)CC1,0.9944546866210195
CC(C)[C@@H](N)CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2,0.9312021390457208
CN(C)C1CCN(CCOc2ccc(-c3cccc(N)n3)c3ccccc23)CC1,0.8881887473039936
O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1,0.9764195178214012
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2noc3cc(Cl)ccc23)CC1,0.996745993501352
CN(C)CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12,0.9929464259949236
NC(=O)c1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1,0.9276421366284618
Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2,0.9928126347007604
CCCN[C@@H]1CCc2c(cccc2OC)C1,0.8609515981867929
O=C(CCN1CC=C(c2ccc(F)cc2)CC1)c1ccccc1,0.924724512147656
O[C@H]1c2ccc(F)cc2C[C@H]1N1CCN(c2cccc3c2OCCO3)CC1,0.870635335634494
O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1,0.9999985977961412
COc1cccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1,0.7668870933316149
O=S1(=O)c2cccc3cccc(c23)N1CCCCCN1CCN(c2ccccc2)CC1,0.9919901636171388
FC1=CC2=C(C=C1)NC(N1CCC3=C(C=CC=C3)C1)=C2CCCCN1CCC(F)C1,0.9999990523407634
COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2S1,0.9999979544830202
O=c1ccc(-n2cnc3ccccc32)nn1CCCCCCN1CCN(c2ccccc2Cl)CC1,0.8168572059293215
O=c1cc(C2CCC2)oc2ccc(OCCCCCCN3CCCCC3)cc12,0.8432829454889897
C1=CNC(C[C@H]2CCCN2CCC2=CC=CC3=C2C3)=C1,0.9999999865895484
Fc1ccc([Si]2(c3ccc(F)cc3)CCC(N3CCN(c4ccccc4)CC3)C2)cc1,0.9709964063344048
CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1,0.7737547912973086
CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(NC)nc2OC)C1,0.9971486761724924
CCCN1CCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21,0.9863806378801766
Nc1cccc(OCCCN2CCN(c3ccccc3)CC2)c1,0.9999955237126056